| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:12:16 UTC |
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| Update date | 2019-11-26 03:12:50 UTC |
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| Primary ID | FDB016163 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Ethyl-5-methyl-1,2-cyclopentanedione |
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| Description | 3-Ethyl-5-methyl-1,2-cyclopentanedione belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 3-Ethyl-5-methyl-1,2-cyclopentanedione is a malty tasting compound. 3-Ethyl-5-methyl-1,2-cyclopentanedione has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 3-ethyl-5-methyl-1,2-cyclopentanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Ethyl-5-methyl-1,2-cyclopentanedione. |
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| CAS Number | 53263-58-4 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C8H12O2 |
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| IUPAC name | 3-ethyl-5-methylcyclopentane-1,2-dione |
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| InChI Identifier | InChI=1S/C8H12O2/c1-3-6-4-5(2)7(9)8(6)10/h5-6H,3-4H2,1-2H3 |
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| InChI Key | CMIUAOYKUMNWLW-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC1CC(C)C(=O)C1=O |
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| Average Molecular Weight | 140.1797 |
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| Monoisotopic Molecular Weight | 140.083729628 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Cyclic ketones |
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| Alternative Parents | |
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| Substituents | - Cyclic ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Role | Industrial application: Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 3-Ethyl-5-methyl-1,2-cyclopentanedione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-056r-9300000000-7cbadbf2097b06912bfb | Spectrum | | Predicted GC-MS | 3-Ethyl-5-methyl-1,2-cyclopentanedione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 3-Ethyl-5-methyl-1,2-cyclopentanedione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-f2c25705175a4254be79 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9500000000-045aeeb27a9a7d8378bb | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0k9f-9000000000-5145be9c4c07c396b7c8 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-08dc296f342ccb0213e9 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-7b16b8c2665d24538ec3 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0api-9300000000-013e70f7f2287bad7e27 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-9e639b46825e6df52697 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03e9-9700000000-6b487dfef73fed4dac7a | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-15371cd5388db016bbbc | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-6900000000-68d741e77871c6ecdf96 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9200000000-06cc7a157a6b34023af1 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9100000000-8d44d58c43a5db31924d | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 15825502 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB37167 |
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| CRC / DFC (Dictionary of Food Compounds) ID | KOO51-F:KOO51-F |
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| EAFUS ID | 1230 |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | rw1036271 |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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